2,9,9-trimethyldecanoic acid

C13H26O2 — CID 142774628

IUPAC2,9,9-trimethyldecanoic acid
SMILESCC(CCCCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26O2/c1-11(12(14)15)9-7-5-6-8-10-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyHVJCBRHEJLDTFD-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.09
Rot. Bonds7

About 2,9,9-trimethyldecanoic acid

2,9,9-trimethyldecanoic acid (PubChem CID 142774628) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,9,9-trimethyldecanoic acid.

Molecular Properties

Compound Name2,9,9-trimethyldecanoic acid
PubChem CID142774628
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2,9,9-trimethyldecanoic acid
SMILESCC(CCCCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H26O2/c1-11(12(14)15)9-7-5-6-8-10-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyHVJCBRHEJLDTFD-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
2,9-dimethyldecanoic acid
CID 22251838
2,11-dimethyldodecanoic acid
CID 22251841
heptane;2-methylheptadecanoic acid
CID 175511035
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
CID 87569454
2-methylhenicosanedioic acid
CID 21286141
2-methyloctanoic acid chloride
CID 86745562
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
CID 150914134
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492

Frequently Asked Questions

What is the IUPAC name of 2,9,9-trimethyldecanoic acid?
The IUPAC name of 2,9,9-trimethyldecanoic acid (CID 142774628) is 2,9,9-trimethyldecanoic acid.
What is the SMILES notation for 2,9,9-trimethyldecanoic acid?
The canonical SMILES for 2,9,9-trimethyldecanoic acid is CC(CCCCCCC(C)(C)C)C(=O)O.
What is the InChIKey of 2,9,9-trimethyldecanoic acid?
The InChIKey is HVJCBRHEJLDTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-11(12(14)15)9-7-5-6-8-10-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,15).
What are the key properties of 2,9,9-trimethyldecanoic acid?
2,9,9-trimethyldecanoic acid has a molecular weight of 214.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,9-trimethyldecanoic acid is sourced from PubChem (CID 142774628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).